Visualizing molecular orbitals and surfaces is fundamental to understanding chemical structure and reactivity. Where 2D drawings can illustrate a concept, physical 3D renderings might accelerate the time to gain robust understanding. This presentation outlines an approach for do-it-yourself (DIY) 5-color 3D printing computed molecular orbitals and surfaces using an affordable fused deposition modeling Prusa i3 MK3S+ printer equipped with an MMU2S multi-material handler and filament drybox containing spool auto-rewind holders. Our workflow (Figure 1) uses a modified literature procedure for generating orbital print files. Molecular orbitals, natural bond orbitals, or electronic density surfaces for ground state or transition state structures are first computed in Gaussian directly or, if atomic orbitals or orbital hybrids are desired, via WebMO. Both software packages produce orbital and surface cube files and molecular framework information stored in Protein Data Bank format, which are further manipulated in PyMol to produce a series of standard triangulation language (STL) or virtual reality modeling language (WRL) files corresponding to color components of the printed object. These file objects are arranged with appropriate supports and processed in a slicer program to produce a printer-ready G-code file. We have prepared and will discuss 3D prints utilizing solid, mesh, or solid-mesh hybrid surface representations, with color, texture, or annotations used to encode orbital phase or electron pair occupancy.

DIY five-color 3D printing of molecular orbitals and surfaces

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ACS Fall 2022

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